GENERAL INFO

Title: 000243274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.903668518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 3.7161 -1.6130 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6748 -127.8191 -117.0782 11.8714 5.8652 -2.3615

JOB |

Energies

Energy Value Units
SCF Done: -898.903640589 Eh
Zero-point correction 0.278133 Eh
Thermal correction to Energy 0.297283 Eh
Thermal correction to Enthalpy 0.298227 Eh
Thermal correction to Gibbs Free Energy 0.228526 Eh
Sum of electronic and zero-point Energies -898.625507 Eh
Sum of electronic and thermal Energies -898.606358 Eh
Sum of electronic and thermal Enthalpies -898.605414 Eh
Sum of electronic and thermal Free Energies -898.675114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 3.9777 -0.0914 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2958 -126.3368 -122.1943 1.5640 5.0902 -9.2159

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